2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(2-phenylmethoxyphenyl)methyl]acetamide

C34H37FN4O3 — CID 58795765

IUPAC2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(2-phenylmethoxyphenyl)methyl]acetamide
SMILESCN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4ccccc4OCc4ccccc4)nc3)c(F)c2)CC1
InChIInChI=1S/C34H37FN4O3/c1-38-15-17-39(18-16-38)19-20-41-30-13-14-31(32(35)22-30)27-11-12-29(36-23-27)21-34(40)37-24-28-9-5-6-10-33(28)42-25-26-7-3-2-4-8-26/h2-14,22-23H,15-21,24-25H2,1H3,(H,37,40)
InChIKeyCRTKMLHLAZAXIA-UHFFFAOYSA-N
MW568.69 g/mol
LogP4.95
Rot. Bonds12

About 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(2-phenylmethoxyphenyl)methyl]acetamide

2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(2-phenylmethoxyphenyl)methyl]acetamide (PubChem CID 58795765) has the molecular formula C34H37FN4O3 and a molecular weight of 568.69 g/mol. Its IUPAC name is 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(2-phenylmethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(2-phenylmethoxyphenyl)methyl]acetamide
PubChem CID58795765
Molecular FormulaC34H37FN4O3
Molecular Weight568.69 g/mol
Exact Mass568.28
IUPAC Name2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(2-phenylmethoxyphenyl)methyl]acetamide
SMILESCN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4ccccc4OCc4ccccc4)nc3)c(F)c2)CC1
InChIInChI=1S/C34H37FN4O3/c1-38-15-17-39(18-16-38)19-20-41-30-13-14-31(32(35)22-30)27-11-12-29(36-23-27)21-34(40)37-24-28-9-5-6-10-33(28)42-25-26-7-3-2-4-8-26/h2-14,22-23H,15-21,24-25H2,1H3,(H,37,40)
InChIKeyCRTKMLHLAZAXIA-UHFFFAOYSA-N
XLogP4.95
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.69
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(2-phenylmethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(2-phenylmethoxyphenyl)methyl]acetamide (CID 58795765) is 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(2-phenylmethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(2-phenylmethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(2-phenylmethoxyphenyl)methyl]acetamide is CN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4ccccc4OCc4ccccc4)nc3)c(F)c2)CC1.
What is the InChIKey of 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(2-phenylmethoxyphenyl)methyl]acetamide?
The InChIKey is CRTKMLHLAZAXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O3/c1-38-15-17-39(18-16-38)19-20-41-30-13-14-31(32(35)22-30)27-11-12-29(36-23-27)21-34(40)37-24-28-9-5-6-10-33(28)42-25-26-7-3-2-4-8-26/h2-14,22-23H,15-21,24-25H2,1H3,(H,37,40).
What are the key properties of 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(2-phenylmethoxyphenyl)methyl]acetamide?
2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(2-phenylmethoxyphenyl)methyl]acetamide has a molecular weight of 568.69 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(2-phenylmethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 58795765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).